[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-N-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl]phosphonamidic acid

C33H59NO11P2 — CID 54764350

IUPAC[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-N-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl]phosphonamidic acid
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OP(=O)(O)N[C@H]5O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H](O)[C@@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C33H59NO11P2/c1-19(2)7-6-8-20(3)24-11-12-25-23-10-9-21-17-22(13-15-32(21,4)26(23)14-16-33(24,25)5)45-46(38,39)34-31-30(37)29(36)28(35)27(44-31)18-43-47(40,41)42/h9,19-20,22-31,35-37H,6-8,10-18H2,1-5H3,(H2,34,38,39)(H2,40,41,42)/t20-,22+,23+,24-,25+,26+,27-,28-,29-,30+,31+,32+,33-/m1/s1
InChIKeyYHGZJXVUOZOGEP-MHHFJKJKSA-N
MW707.78 g/mol
LogP5.02
Rot. Bonds12

About [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-N-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl]phosphonamidic acid

[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-N-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl]phosphonamidic acid (PubChem CID 54764350) has the molecular formula C33H59NO11P2 and a molecular weight of 707.78 g/mol. Its IUPAC name is [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-N-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl]phosphonamidic acid.

Molecular Properties

Compound Name[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-N-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl]phosphonamidic acid
PubChem CID54764350
Molecular FormulaC33H59NO11P2
Molecular Weight707.78 g/mol
Exact Mass707.36
IUPAC Name[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-N-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl]phosphonamidic acid
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OP(=O)(O)N[C@H]5O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H](O)[C@@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C33H59NO11P2/c1-19(2)7-6-8-20(3)24-11-12-25-23-10-9-21-17-22(13-15-32(21,4)26(23)14-16-33(24,25)5)45-46(38,39)34-31-30(37)29(36)28(35)27(44-31)18-43-47(40,41)42/h9,19-20,22-31,35-37H,6-8,10-18H2,1-5H3,(H2,34,38,39)(H2,40,41,42)/t20-,22+,23+,24-,25+,26+,27-,28-,29-,30+,31+,32+,33-/m1/s1
InChIKeyYHGZJXVUOZOGEP-MHHFJKJKSA-N
XLogP5.02
TPSA195.24 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500707.78
LogP ≤ 55.02
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-N-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl]phosphonamidic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R,3S,4S,5S,6S)-6-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl dihydrogen phosphate
CID 54764016
[(2R,3R,4S,5R,6S)-6-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl dihydrogen phosphate
CID 54764019
[(3S,8S,10R,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] phosphono hydrogen phosphate
CID 11969878
[3-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-hydroxypropyl] dihydrogen phosphate
CID 10187200
[(3R,8S,9S,10S,13R,14S,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] diethyl phosphate
CID 164685611
2-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 500087
(10R,13R)-3-[chloro(methyl)phosphoryl]oxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 160702940
dilithium;[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] phosphate
CID 146503770
4-O-[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 1-O-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl] butanedioate
CID 167035207
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-7-oxo-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] [(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl] hydrogen phosphate
CID 54764352
(2S,3R,4S,5S,6R)-2-[[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(pentoxymethyl)oxane-3,4,5-triol
CID 69399932
3-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-oxopropanoic acid
CID 58391301

Frequently Asked Questions

What is the IUPAC name of [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-N-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl]phosphonamidic acid?
The IUPAC name of [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-N-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl]phosphonamidic acid (CID 54764350) is [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-N-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl]phosphonamidic acid.
What is the SMILES notation for [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-N-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl]phosphonamidic acid?
The canonical SMILES for [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-N-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl]phosphonamidic acid is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OP(=O)(O)N[C@H]5O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H](O)[C@@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-N-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl]phosphonamidic acid?
The InChIKey is YHGZJXVUOZOGEP-MHHFJKJKSA-N. The full InChI is InChI=1S/C33H59NO11P2/c1-19(2)7-6-8-20(3)24-11-12-25-23-10-9-21-17-22(13-15-32(21,4)26(23)14-16-33(24,25)5)45-46(38,39)34-31-30(37)29(36)28(35)27(44-31)18-43-47(40,41)42/h9,19-20,22-31,35-37H,6-8,10-18H2,1-5H3,(H2,34,38,39)(H2,40,41,42)/t20-,22+,23+,24-,25+,26+,27-,28-,29-,30+,31+,32+,33-/m1/s1.
What are the key properties of [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-N-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl]phosphonamidic acid?
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-N-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl]phosphonamidic acid has a molecular weight of 707.78 g/mol, XLogP of 5.02, 12 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-N-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl]phosphonamidic acid is sourced from PubChem (CID 54764350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).